Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-N-Benzyl-5-fluoro-1,2,3,4-tetrahydro-2-naphthalenamine
C1CC2=C(C[C@@H]1NCC3=CC=CC=C3)C=CC=C2F
InChI=1S/C17H18FN/c18-17-8-4-7-14-11-15(9-10-16(14)17)19-12-13-5-2-1-3-6-13/h1-8,15,19H,9-12H2/t15-/m1/s1
QBTYVNHGXHWAKS-OAHLLOKOSA-N
CSID:8690581, http://www.chemspider.com/Chemical-Structure.8690581.html (accessed 13:52, Aug 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.11 (Adapted Stein & Brown method) Melting Pt (deg C): 111.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-005 (Modified Grain method) Subcooled liquid VP: 0.000131 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 32.66 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.672 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.893E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -3.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9079 Biowin2 (Non-Linear Model) : 0.9082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6814 (weeks-months) Biowin4 (Primary Survey Model) : 3.5275 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0788 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2059 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0175 Pa (0.000131 mm Hg) Log Koa (Koawin est ): 8.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000172 Octanol/air (Koa) model: 5.66E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00617 Mackay model : 0.0136 Octanol/air (Koa) model: 0.00451 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.5283 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.864000 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.984 Hrs Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.309E+005 Log Koc: 5.117 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.761 (BCF = 576.5) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 3.28E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 286.9 hours (11.95 days) Half-Life from Model Lake : 3263 hours (136 days) Removal In Wastewater Treatment: Total removal: 55.55 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.96 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.033 0.8 1000 Water 15.2 900 1000 Soil 73.7 1.8e+003 1000 Sediment 11.1 8.1e+003 0 Persistence Time: 1.17e+003 hr
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